Water permeation through DMPC lipid bilayers using polarizable charge equilibration force fields

被引：25

作者：

Bauer, Brad A. ^{[1
]}

Lucas, Timothy R. ^{[1
]}

Meninger, David J. ^{[1
]}

Patel, Sandeep ^{[1
]}

机构：

[1] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 508卷 / 4-6期

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

MOLECULAR-DYNAMICS; SIMULATION; MEMBRANE; TRANSPORT; SYSTEMS;

D O I：

10.1016/j.cplett.2011.04.052

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigate permeation energetics of water entering a model dimyristoylphosphatidylcholine (DMPC) bilayer via molecular dynamics simulations using polarizable charge equilibration (CHEQ) models. Potentials of mean force show 4.5-5.5 kcal/mol barriers for water permeation into bilayers. Barriers are highest when water coordination within the bilayer is prevented, and also when using force fields that accurately reproduce experimental alkane hydration free energies. The magnitude of the average water dipole moment decreases from 2.6 D (in bulk) to 1.88 D (in membrane interior). This variation correlates with the change in a water molecule's coordination number. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：289 / 294

页数：6

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